tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate

C25H33N3O3 — CID 46414327

IUPACtert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
SMILESCCC(CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3/c1-5-22(28-15-14-18-8-6-7-9-20(18)17-28)16-26-23(29)19-10-12-21(13-11-19)27-24(30)31-25(2,3)4/h6-13,22H,5,14-17H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyIRJKFZCXLRVZQH-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate (PubChem CID 46414327) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
PubChem CID46414327
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
SMILESCCC(CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3/c1-5-22(28-15-14-18-8-6-7-9-20(18)17-28)16-26-23(29)19-10-12-21(13-11-19)27-24(30)31-25(2,3)4/h6-13,22H,5,14-17H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyIRJKFZCXLRVZQH-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate with MolForge

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Related Compounds

5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55610908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate (CID 46414327) is tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate is CCC(CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate?
The InChIKey is IRJKFZCXLRVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-22(28-15-14-18-8-6-7-9-20(18)17-28)16-26-23(29)19-10-12-21(13-11-19)27-24(30)31-25(2,3)4/h6-13,22H,5,14-17H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate?
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 46414327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).